4-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-ethylpyridin-2-yl)methyl]-3-methoxybenzamide

• ChemBase编号: 604221
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3ncc(cc3)CC)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccc(cn1)CC
• InChI: InChI=1S/C23H29N3O4/c1-4-17-5-7-19(24-14-17)15-25-23(28)18-6-8-21(22(13-18)29-3)30-20-9-11-26(12-10-20)16(2)27/h5-8,13-14,20H,4,9-12,15H2,1-3H3,(H,25,28)
• InChIKey: MZIYWGJQVHFJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-ethylpyridin-2-yl)methyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-ethylpyridin-2-yl)methyl]-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-[(5-ethyl-2-pyridinyl)methyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.559396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4825916
• LogD (pH = 7.4): 1.5315189
• Log P: 1.5321827
• 摩尔折射率: 114.2575 cm^3
• 极化性: 43.87837 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.72
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5